def test_change_of_basis():
# We try to construct a two-dimensional double-well system from a
# two-dimensional harmonic oscillator system by using the change-of-basis
# function with C found from diagonalizing the double-well one-body
# Hamiltonian.
n = 2
l = 12
omega = 1
mass = 1
barrier_strength = 3
radius = 10
num_grid_points = 401
axis = 0
tdho = GeneralOrbitalSystem(
n,
TwoDimensionalHarmonicOscillator(
l, radius, num_grid_points, omega=omega
),
)
h_dw = get_double_well_one_body_elements(
l, omega, mass, barrier_strength, dtype=np.complex128, axis=axis
)
epsilon, C_dw = np.linalg.eigh(h_dw)
C = BasisSet.add_spin_one_body(C_dw, np=np)
tdho.change_basis(C)
tddw = GeneralOrbitalSystem(
n,
TwoDimensionalDoubleWell(
l,
radius,
num_grid_points,
omega=omega,
mass=mass,
barrier_strength=barrier_strength,
axis=axis,
),
)
tddw.change_basis(C)
np.testing.assert_allclose(tdho.u, tddw.u, atol=1e-7)
np.testing.assert_allclose(tdho.spf, tddw.spf, atol=1e-7)
def construct_custom_system(
n,
l,
s,
h,
u,
dim=3,
particle_charge=-1,
np=None,
includes_spin=False,
anti_symmetrized_u=False,
system_type="general",
**kwargs,
):
if np is None:
import numpy as np
bs = setup_basis_set(
n,
l,
s,
h,
u,
dim,
particle_charge,
np,
includes_spin,
anti_symmetrized_u,
**kwargs,
)
if system_type.lower() == "general":
system = GeneralOrbitalSystem(n, bs)
elif system_type.lower() == "spatial":
system = SpatialOrbitalSystem(n, bs)
else:
raise NotImplementedError(
f"System type: {system_type} is not supported!")
if "C" in kwargs.keys():
system.change_basis(kwargs["C"])
return system